graphcore-research pyscf-ipu issues

graphcore-research / pyscf-ipu

PySCF on IPU

https://github.com/graphcore-research/pyscf-ipu#readme

Apache License 2.0

41 stars 3 forks source link

issues

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Remove Run on Gradient links

#137 JamesRandom closed 3 months ago
0
Code for paper plots

#136 akrzgc closed 5 months ago
1
Adding citation to NeurIPS 2023 paper

#135 hatemhelal closed 7 months ago
0
Enable pmap for ERI value computation and sparse einsum and DFT integration

#134 mihaipgc opened 8 months ago
0
Update README.md

#133 eltociear opened 8 months ago
0
Adding cycle count and benchmarks .

#132 AlexanderMath opened 8 months ago
0
Merge updates from main

#131 mihaipgc closed 8 months ago
1
Usability fixes for mol_str, min interatomic dist

#130 paolot-gc opened 8 months ago
1
Add performance tests

#129 akrzgc opened 8 months ago
0
Code tidying

#128 awf opened 8 months ago
0
Add function for computing the nuclear repulsion energy

#127 hatemhelal closed 8 months ago
0
Update basisset to use numpy over jax.numpy

#126 hatemhelal closed 8 months ago
1
Lookup for `binomial_factor`

#125 awf opened 9 months ago
1
Expanded derivations in gto_integrals notebook

#124 hatemhelal opened 9 months ago
1
Add binom factor notebook

#123 awf closed 9 months ago
2
Reorganise unit tests to better match source layout

#122 hatemhelal closed 9 months ago
2
Reorg test_experimental to better match source file layout

#121 hatemhelal closed 9 months ago
0
Add derivation for binom_factor

#120 hatemhelal opened 9 months ago
0
Series implementation of auxiliary gamma function

#119 hatemhelal closed 9 months ago
4
add num_error visualisation on demand

#118 akrzgc closed 9 months ago
1
Excessive padding used in `eri_primitives`

#117 hatemhelal opened 9 months ago
1
Performance bottleneck identified in lower incomplete gamma function

#116 hatemhelal closed 9 months ago
0
When fetching a mol from PubChem, use 2d pos if 3d pos not found

#115 blazejba closed 9 months ago
0
sparse grid ao along (0,2) axes

#114 blazejba closed 9 months ago
1
Libcint

#113 AlexanderMath closed 9 months ago
0
Refactoring special function implementations

#112 hatemhelal closed 9 months ago
0
Move ERI computation to the IPU, keeping sparse symmetric einsum functionality

#111 mihaipgc closed 8 months ago
0
Add function decorator for comparing fp64 to fp32

#110 hatemhelal closed 9 months ago
0
adding tools for plotting with py3dmol

#109 hatemhelal closed 9 months ago
1
Add copyright check as separate step

#108 hatemhelal closed 9 months ago
0
[WIP] Use sparse `grid_AO` in `exchange_correlation(...)`

#107 blazejba closed 8 months ago
0
Configure additional linters as pre-commit checks

#106 hatemhelal closed 9 months ago
1
Investigate long compilation time with `eri_primitives` when using vmap

#105 hatemhelal opened 9 months ago
4
add algebraic trick for ipu_eigh initialisation

#104 akrzgc opened 9 months ago
3
Adding fullerene c20, c100 and c180.

#103 AlexanderMath closed 9 months ago
0
Notebook for SPICE nao_nr() stats

#102 paolot-gc closed 9 months ago
2
WIP: nuclear gradients

#101 hatemhelal opened 9 months ago
0
Do everything except one operation in float64

#100 AlexanderMath opened 9 months ago
3
Configure pytest to show stdout and use verbose outputs

#99 hatemhelal closed 9 months ago
2
Add performance benchmark tests

#98 hatemhelal opened 9 months ago
2
Merged files, removed pmap_experimental.

#97 AlexanderMath closed 9 months ago
3
Fix dataset notebook link

#96 awf closed 9 months ago
0
Port libcint to poplar.

#95 AlexanderMath opened 9 months ago
0
Merge `nanoDFT` and `experimental_nanoDFT`

#94 AlexanderMath opened 9 months ago
0
Add ipu specialised implementations of special functions used in experimental.integrals

#93 hatemhelal opened 9 months ago
2
Implement conversion from cartesian to spherical basis in experimental.integrals

#92 hatemhelal opened 9 months ago
0
Adding contribution guide and enable copyright checks as a pre-commit hook

#91 hatemhelal closed 9 months ago
0
Refactor notebook

#90 awf closed 9 months ago
6
Incorporate type annotations including the array shape in nanoDFT IterationState class

#89 hatemhelal opened 9 months ago
0
Use sparse representation for `grid_AO` and write sparse matmul for `exchange_correlation(...)`

#88 blazejba opened 9 months ago
0